xnn.ffnn.models.ffield.from_forcefield

xnn.ffnn.models.ffield.from_forcefield(ff)

Build a classical FFieldLibrary from a resolved .frc force field.

Every value is copied as written (kcal/mol, Angstrom, degrees) under its xnn name; bond, angle, torsion and hydrogen-bond types keep the orientation of the file. Angle and torsion types listed in both orientations are deduplicated (reversal only; see dedup_torsion_types()).

Parameters:

ff (xnn.ffnn.common.frc.ForceField) – A ReaxFF force field (ff_form = reaxff).

Returns:

The library (messages = 0, no network weights).

Return type:

FFieldLibrary

Raises:

ValueError – If the force field has no ReaxFF parameter sections.